(Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine

C33H42N4O2S — CID 155373909

IUPAC(Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine
SMILESC=N/C(CCC)=C(/C1=CCCC=C1)N(CCOc1ccc(OC2CCNCC2)cc1)Cc1cc2sccc2n1C
InChIInChI=1S/C33H42N4O2S/c1-4-8-30(34-2)33(25-9-6-5-7-10-25)37(24-26-23-32-31(36(26)3)17-22-40-32)20-21-38-27-11-13-28(14-12-27)39-29-15-18-35-19-16-29/h6,9-14,17,22-23,29,35H,2,4-5,7-8,15-16,18-21,24H2,1,3H3/b33-30-
InChIKeyGQIVICBIRRSEGK-MEIHLTSWSA-N
MW558.79 g/mol
LogP7.24
Rot. Bonds13

About (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine

(Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine (PubChem CID 155373909) has the molecular formula C33H42N4O2S and a molecular weight of 558.79 g/mol. Its IUPAC name is (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine.

Molecular Properties

Compound Name(Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine
PubChem CID155373909
Molecular FormulaC33H42N4O2S
Molecular Weight558.79 g/mol
Exact Mass558.30
IUPAC Name(Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine
SMILESC=N/C(CCC)=C(/C1=CCCC=C1)N(CCOc1ccc(OC2CCNCC2)cc1)Cc1cc2sccc2n1C
InChIInChI=1S/C33H42N4O2S/c1-4-8-30(34-2)33(25-9-6-5-7-10-25)37(24-26-23-32-31(36(26)3)17-22-40-32)20-21-38-27-11-13-28(14-12-27)39-29-15-18-35-19-16-29/h6,9-14,17,22-23,29,35H,2,4-5,7-8,15-16,18-21,24H2,1,3H3/b33-30-
InChIKeyGQIVICBIRRSEGK-MEIHLTSWSA-N
XLogP7.24
TPSA51.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine with MolForge

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Related Compounds

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CID 63904480
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CID 159151335
4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide
CID 118931274
4-methyl-N-[2-[(5-piperidin-4-yloxy-2-pyridinyl)oxymethyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide;hydrochloride
CID 130404907
N-[2-(4-fluorophenoxy)ethyl]-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 119321222
N-hexyl-N-(4-piperidin-4-yloxyphenyl)acetamide
CID 67748306
N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]-N-ethyl-4-piperidin-4-yloxybenzamide;bis(2,2,2-trifluoroacetic acid)
CID 22631348
4-[4-[3-(2-methylpyrrolidin-1-yl)propoxy]phenoxy]piperidine
CID 123180187
N-(2-phenoxyethyl)-N-propylpiperidin-4-amine
CID 60807688
N-[(4-piperidin-4-yloxyphenyl)methyl]-N-(pyridin-4-ylmethyl)ethanamine
CID 118759916
3-(4-propoxyphenoxy)piperidine
CID 53409332
1-methyl-5-piperidin-4-yloxybenzimidazole
CID 84694843

Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine?
The IUPAC name of (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine (CID 155373909) is (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine.
What is the SMILES notation for (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine?
The canonical SMILES for (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine is C=N/C(CCC)=C(/C1=CCCC=C1)N(CCOc1ccc(OC2CCNCC2)cc1)Cc1cc2sccc2n1C.
What is the InChIKey of (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine?
The InChIKey is GQIVICBIRRSEGK-MEIHLTSWSA-N. The full InChI is InChI=1S/C33H42N4O2S/c1-4-8-30(34-2)33(25-9-6-5-7-10-25)37(24-26-23-32-31(36(26)3)17-22-40-32)20-21-38-27-11-13-28(14-12-27)39-29-15-18-35-19-16-29/h6,9-14,17,22-23,29,35H,2,4-5,7-8,15-16,18-21,24H2,1,3H3/b33-30-.
What are the key properties of (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine?
(Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine has a molecular weight of 558.79 g/mol, XLogP of 7.24, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyclohexa-1,5-dien-1-yl-2-(methylideneamino)-N-[(4-methylthieno[3,2-b]pyrrol-5-yl)methyl]-N-[2-(4-piperidin-4-yloxyphenoxy)ethyl]pent-1-en-1-amine is sourced from PubChem (CID 155373909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).